N'-[(4R)-3-cyano-4-[(E)-4-[2-[4-(4,4-dimethylpent-1-en-2-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-iminobut-2-en-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide

C32H44N8S — CID 174109228

IUPACN'-[(4R)-3-cyano-4-[(E)-4-[2-[4-(4,4-dimethylpent-1-en-2-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-iminobut-2-en-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
SMILES[H]/N=C(/C=C(\C)[C@H]1CCCc2sc(N=CN(C)C)c(C#N)c21)c1ccnc(N2CCCN(C(=C)CC(C)(C)C)CC2)n1
InChIInChI=1S/C32H44N8S/c1-22(24-10-8-11-28-29(24)25(20-33)30(41-28)36-21-38(6)7)18-26(34)27-12-13-35-31(37-27)40-15-9-14-39(16-17-40)23(2)19-32(3,4)5/h12-13,18,21,24,34H,2,8-11,14-17,19H2,1,3-7H3/b22-18+,34-26-,36-21?/t24-/m1/s1
InChIKeyGMUFPYSMOPMJGM-LWYXRKMOSA-N
MW572.83 g/mol
LogP6.53
Rot. Bonds8

About N'-[(4R)-3-cyano-4-[(E)-4-[2-[4-(4,4-dimethylpent-1-en-2-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-iminobut-2-en-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide

N'-[(4R)-3-cyano-4-[(E)-4-[2-[4-(4,4-dimethylpent-1-en-2-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-iminobut-2-en-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 174109228) has the molecular formula C32H44N8S and a molecular weight of 572.83 g/mol. Its IUPAC name is N'-[(4R)-3-cyano-4-[(E)-4-[2-[4-(4,4-dimethylpent-1-en-2-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-iminobut-2-en-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[(4R)-3-cyano-4-[(E)-4-[2-[4-(4,4-dimethylpent-1-en-2-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-iminobut-2-en-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
PubChem CID174109228
Molecular FormulaC32H44N8S
Molecular Weight572.83 g/mol
Exact Mass572.34
IUPAC NameN'-[(4R)-3-cyano-4-[(E)-4-[2-[4-(4,4-dimethylpent-1-en-2-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-iminobut-2-en-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
SMILES[H]/N=C(/C=C(\C)[C@H]1CCCc2sc(N=CN(C)C)c(C#N)c21)c1ccnc(N2CCCN(C(=C)CC(C)(C)C)CC2)n1
InChIInChI=1S/C32H44N8S/c1-22(24-10-8-11-28-29(24)25(20-33)30(41-28)36-21-38(6)7)18-26(34)27-12-13-35-31(37-27)40-15-9-14-39(16-17-40)23(2)19-32(3,4)5/h12-13,18,21,24,34H,2,8-11,14-17,19H2,1,3-7H3/b22-18+,34-26-,36-21?/t24-/m1/s1
InChIKeyGMUFPYSMOPMJGM-LWYXRKMOSA-N
XLogP6.53
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.83
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-ethenyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,1-dihydroxy-3-iminopropyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate
CID 168909486
acetylene;(4S)-2-amino-4-[(E)-3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]but-2-enimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane
CID 168909517
N'-[(4S)-4-[(2Z)-2-[amino-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]methylidene]pentanoyl]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
CID 168910264
tert-butyl 3-[9-[[3-cyano-2-[(E)-dimethylaminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methyl]purin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 178012310
(4S)-2-amino-4-[(2E)-2-[1-(2-chloropyrimidin-4-yl)ethylidene]pentanimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 168910116
N'-[(6'E)-3-cyano-6'-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]methylidene]spiro[6,7-dihydro-5H-1-benzothiophene-4,2'-piperidine]-2-yl]-N,N-dimethylmethanimidamide
CID 168910301
2-(4-tert-butylazepan-1-yl)pyrimidine-4-carboximidamide
CID 107550546
2-amino-4-[3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 168910302
(4R)-4-[(E)-3-[4-[[(2Z)-3,4-diaminopenta-2,4-dienylidene]amino]-6-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidine-2-carboximidoyl]hex-2-en-2-yl]-2-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 168910781
2-(4-ethylpiperazin-1-yl)-N,N-dimethylpyrimidin-4-amine
CID 133365840
ethyl 4-[4-(4-ethylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109302562
N'-[(4S)-2'-amino-3-cyano-1'-[2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrimidine-4-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-2-yl]-N,N-dimethylmethanimidamide
CID 174073240

Frequently Asked Questions

What is the IUPAC name of N'-[(4R)-3-cyano-4-[(E)-4-[2-[4-(4,4-dimethylpent-1-en-2-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-iminobut-2-en-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[(4R)-3-cyano-4-[(E)-4-[2-[4-(4,4-dimethylpent-1-en-2-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-iminobut-2-en-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide (CID 174109228) is N'-[(4R)-3-cyano-4-[(E)-4-[2-[4-(4,4-dimethylpent-1-en-2-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-iminobut-2-en-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[(4R)-3-cyano-4-[(E)-4-[2-[4-(4,4-dimethylpent-1-en-2-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-iminobut-2-en-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[(4R)-3-cyano-4-[(E)-4-[2-[4-(4,4-dimethylpent-1-en-2-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-iminobut-2-en-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide is [H]/N=C(/C=C(\C)[C@H]1CCCc2sc(N=CN(C)C)c(C#N)c21)c1ccnc(N2CCCN(C(=C)CC(C)(C)C)CC2)n1.
What is the InChIKey of N'-[(4R)-3-cyano-4-[(E)-4-[2-[4-(4,4-dimethylpent-1-en-2-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-iminobut-2-en-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is GMUFPYSMOPMJGM-LWYXRKMOSA-N. The full InChI is InChI=1S/C32H44N8S/c1-22(24-10-8-11-28-29(24)25(20-33)30(41-28)36-21-38(6)7)18-26(34)27-12-13-35-31(37-27)40-15-9-14-39(16-17-40)23(2)19-32(3,4)5/h12-13,18,21,24,34H,2,8-11,14-17,19H2,1,3-7H3/b22-18+,34-26-,36-21?/t24-/m1/s1.
What are the key properties of N'-[(4R)-3-cyano-4-[(E)-4-[2-[4-(4,4-dimethylpent-1-en-2-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-iminobut-2-en-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?
N'-[(4R)-3-cyano-4-[(E)-4-[2-[4-(4,4-dimethylpent-1-en-2-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-iminobut-2-en-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 572.83 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4R)-3-cyano-4-[(E)-4-[2-[4-(4,4-dimethylpent-1-en-2-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-iminobut-2-en-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 174109228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).